The Effects of a Polarizable Environment Represented by the Generalized Born Formula in Self Consistent Quantum Chemical Calculations: Application to the Study of Ambident Reactions

Abstract

It is shown how the generalized Born formula can be introduced in self consistent calculations for, taking account of the effects of a polarlzable medium on a solute molecule. The extreme couse of strong polarlzable environment is treated by a first order perturbation theory. A simplified expression of the total energy is obtained and the main features of the zero order calculation are discussed and compared with the simplest empirical methods. This procedure is applied to the study of the nucleophilic addition on the qulnollnlum salts.